Molecular design software
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Through Mathematical optimization
In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including:
- Molecular graphics
- interactive molecular drawing and conformational editing
- building polymeric molecules, crystals, and solvated systems
- partial charges development
- geometry optimization
- support for the different aspects of force field development
Comparison of software covering the major aspects of molecular design
- 3D – molecular graphics
- Mouse – drawing molecule by mouse
- Poly – polymer building
- DNA – nucleic acid building
- Pept – peptide building
- Cryst – crystal building
- Solv – solvent addition
- Q – partial charges
- Dock – docking
- Min – optimization
- MM – molecular mechanics
- QM – quantum mechanics
- FF – supports force field development
- QSAR – 2D, 3D, and group QSAR
- FBLD - Fragment Based Ligand Design
- FE - Free Energy approximations
- SN - Space Navigation
More in General
EngineeringApplied science and researchTechnologyUse of knowledge for practical goalsElectrical engineeringBranch of engineeringResearch and developmentGeneral term for activities in connection with corporate or governmental innovationCivil engineeringEngineering discipline focused on physical infrastructureProblem solvingProcess of achieving a goal by overcoming obstacles